DOI: 10.1063/1.4893990. Intermolecular symmetry-adapted perturbation theory study of large organic complexes

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

10.1063/1.4893990

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory combined with a density-functional theory description of the interacting molecules. The individual interaction energy decompositions revealed no particular change in the stabilisation pattern as compared to smaller dimer systems at equilibrium structures. This demonstrates that, to some extent, the qualitative description of the interaction of small dimer systems may be extrapolated to larger systems, a method that is widely used in force-fields in which the total interaction energy is decomposed into atom-atom contributions. A comparison of the binding energies with accurate experimental reference values from Grimme, the latter including thermodynamic corrections from semiempirical calculations, has shown a fairly good agreement to within the error range of the reference binding energies.

Bibliography

HeÃelmann, A., & Korona, T. (2014). Intermolecular symmetry-adapted perturbation theory study of large organic complexes. The Journal of Chemical Physics, 141(9).

Authors 2

Andreas Heßelmann (first)
Tatiana Korona (additional)

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Dates

Type	When
Created	11 years ago (Sept. 5, 2014, 12:23 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 8:58 a.m.)
Indexed	1 week, 1 day ago (Aug. 30, 2025, 12:55 p.m.)
Issued	11 years ago (Sept. 4, 2014)
Published	11 years ago (Sept. 4, 2014)
Published Online	11 years ago (Sept. 4, 2014)
Published Print	11 years ago (Sept. 7, 2014)

Funders 0

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BibTeX

@article{He_elmann_2014, title={Intermolecular symmetry-adapted perturbation theory study of large organic complexes}, volume={141}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4893990}, DOI={10.1063/1.4893990}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Heßelmann, Andreas and Korona, Tatiana}, year={2014}, month=sep }

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